6QMD

Small molecule inhibitor of the KEAP1-NRF2 protein-protein interaction

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Kelch-like ECH-associated protein 1	polymer	321	35251.4	1	UniProt (Q9Z2X8) Pfam (PF01344)	Mus musculus (House mouse)	Cytosolic inhibitor of Nrf2,INrf2
2	B (A)	DIMETHYL SULFOXIDE	non-polymer		78.1	1	Chemie (DMS)
3	C, D (A)	(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid	non-polymer		315.8	2	Chemie (J6N)
4	E (A)	water	water		18.0	353	Chemie (HOH)

Sequence modifications

A: 322 - 624 (UniProt: Q9Z2X8)

PDB	External Database	Details
Met 304	-	initiating methionine
Gly 305	-	expression tag
Ser 306	-	expression tag
Ser 307	-	expression tag
His 308	-	expression tag
His 309	-	expression tag
His 310	-	expression tag
His 311	-	expression tag
His 312	-	expression tag
His 313	-	expression tag
Ser 314	-	expression tag
Ser 315	-	expression tag
Gly 316	-	expression tag
Leu 317	-	expression tag
Val 318	-	expression tag
Pro 319	-	expression tag
Arg 320	-	expression tag
Gly 321	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	1
	Total formula weight	35251.4
Non-Polymers*	Number of molecules	3
	Total formula weight	709.6
All*	Total formula weight	35961.0

*Water molecules are not included.